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PUBCHEM-ZINC05353389

 MMsINC code: MMs03246110
Type: Neutral
Formula: C11H13NO5
SMILES:   o1c(ccc1[N+](=O)[O-])\C=C\C(OC(C)(C)C)=O
InChI:   InChI=1/C11H13NO5/c1-11(2,3)17-10(13)7-5-8-4-6-9(16-8)12(14)15/h4-7H,1-3H3/b7-5+

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Potential Energy
Epot(MMFF94)=57.666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.227 g/mol  logS: -4.10712  SlogP: 2.5427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467583  Sterimol/B1: 2.37517  Sterimol/B2: 3.50328  Sterimol/B3: 4.87406
  Sterimol/B4: 5.22901  Sterimol/L: 15.208 
 
 Surface and Volume Properties
  Accessible surface: 471.069  Positive charged surface: 234.721  Negative charged surface: 236.348  Volume: 214.625
  Hydrophobic surface: 282.138  Hydrophilic surface: 188.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.